azimsulfuron_CONF21_gas

Title:	azimsulfuron_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427350
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16N10O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
azimsulfuron_CONF21_gas
S	-1.819905	0.627582	1.598938
O	-1.587155	-0.603342	2.313017
O	-2.382950	1.777772	2.257201
O	-1.055710	2.773927	-0.300012
O	5.486885	1.495108	-1.495583
O	3.388760	-1.277444	1.580366
N	-3.852487	1.000686	-0.242641
N	-0.337584	1.012459	0.949081
N	-4.459621	0.430029	-1.266493
N	-2.051690	-3.116949	-1.185568
N	-0.521067	-1.892533	-0.185285
N	-0.919788	-3.750643	-1.022303
N	1.108525	2.168648	-0.458003
N	0.001766	-3.044359	-0.428486
N	3.293422	1.835840	-0.971579
N	2.227107	0.418558	0.586499
C	-2.804373	0.264125	0.185306
C	-2.734496	-0.854060	-0.628439
C	-3.805864	-0.684958	-1.514018
C	-1.784072	-1.941759	-0.647150
C	-4.358399	2.272612	0.238786
C	-0.170550	2.033502	0.053117
C	2.254402	1.431504	-0.261269
C	-0.714996	-5.114165	-1.439824
C	4.411340	1.143805	-0.811790
C	3.357196	-0.264239	0.739024
C	4.515141	0.056515	0.046882
C	5.397828	2.607754	-2.370419
C	2.211637	-1.601557	2.311954
H	-4.105722	-1.335319	-2.319904
H	0.425648	0.338222	1.069355
H	-4.793948	2.168803	1.229003
H	-5.123874	2.578562	-0.466114
H	-3.563339	3.009947	0.268216
H	0.319643	-5.373902	-1.241850
H	-0.922682	-5.208972	-2.502670
H	-1.373710	-5.777080	-0.883513
H	5.432929	-0.497218	0.170446
H	5.151055	3.525260	-1.835314
H	4.653769	2.451211	-3.151947
H	6.381793	2.705420	-2.821404
H	2.478764	-2.455278	2.928562
H	1.386524	-1.874296	1.655576
H	1.899430	-0.779108	2.957139
H	1.202935	2.921799	-1.122520

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.760578
S1	N8	1.663647
S1	O2	1.441962
S1	O3	1.439884
O4	C22	1.206830
O5	C28	1.418186
O5	C25	1.322038
O6	C29	1.423337
O6	C26	1.317360
N7	C21	1.451039
N7	C17	1.350631
N7	N9	1.320051
N8	C22	1.368642
N8	H31	1.025468
N9	C19	1.316003
N10	C20	1.320070
N10	N12	1.307450
N11	C20	1.345706
N11	N14	1.288101
N12	C24	1.440644
N12	N14	1.304116
N13	C22	1.384031
N13	C23	1.376633
N13	H45	1.008827
N15	C25	1.324457
N15	C23	1.321965
N16	C26	1.329126
N16	C23	1.321179
C17	C18	1.384703
C18	C20	1.444557
C18	C19	1.400241
C19	H30	1.078117
C21	H32	1.086742
C21	H34	1.084735
C21	H33	1.084639
C24	H37	1.087586
C24	H36	1.087089
C24	H35	1.084958
C25	C27	1.389349
C26	C27	1.386644
C27	H38	1.078992
C28	H39	1.090436
C28	H40	1.090374
C28	H41	1.086790
C29	H44	1.090944
C29	H43	1.089050
C29	H42	1.086463

Total SCF energy

	Value	Units
Total Energy	-1826.96559712	Eh
Nuclear Repulsion	3192.28554272	Eh
Electronic Energy	-5019.25113985	Eh
One Electron Energy	-8849.31060343	Eh
Two Electron Energy	3830.05946358	Eh
Potential Energy	-3647.58672269	Eh
Kinetic Energy	1820.62112556	Eh
Virial Ratio	2.00348478
Dispersion correction	-0.025153135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.76860	-7.34037	1.42823
y	-3.58210	2.31474	-1.26736
z	-5.92582	4.58197	-1.34385
μ [Debye]			5.93496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96559712	Eh
Final Single Point Energy	-1826.99075026
Nuclear Repulsion	3192.28554272	Eh
Dispersion correction	-0.025153135	Eh

Report data

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